M. McKenna

From the Four-Orbital Model to the Three-Orbital Model: Parameterizing the Qx/Qy-Band Energies in Phthalocyanines and Their Analogues Using Symmetry-Adapted Perturbation Theory.

Here, we summarize the general use of the symmetry-adapted perturbation theory (SAPT) toward empirical prediction of the energy (and splitting when present) of the Qx- and Qy-bands in a large variety of substituted phthalocyanines (Pcs) and their analogues (i.e., tetraazaporphyrins (TAPs), naphthalocyanines (Ncs), and...